4,6-dimethyl-1-(2-{[1-(2-methyl-1H-imidazol-1-yl)propan-2-yl]amino}ethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 548473
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(Cn1c(ncc1)C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(Cn1ccnc1C)C
• InChI: InChI=1S/C15H23N5O/c1-11-9-13(3)20(15(21)18-11)8-6-16-12(2)10-19-7-5-17-14(19)4/h5,7,9,12,16H,6,8,10H2,1-4H3
• InChIKey: FONPFQPZMHPHGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-(2-{[1-(2-methyl-1H-imidazol-1-yl)propan-2-yl]amino}ethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-(2-{[1-(2-methylimidazol-1-yl)propan-2-yl]amino}ethyl)pyrimidin-2-one
• 别名: 4,6-dimethyl-1-(2-{[1-methyl-2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}ethyl)pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.931804
• LogD (pH = 7.4): -1.9446083
• Log P: 0.11758069
• 摩尔折射率: 83.7955 cm^3
• 极化性: 31.5774 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.24
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6